2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C26H30N4O4S — CID 44523967

About 2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 44523967) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 44523967
• Molecular Formula: C26H30N4O4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.20
• IUPAC Name: 2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: COc1cc2c(cc1C=CC(=O)N1CCN(Cc3nc4sc(C)c(C)c4c(=O)[nH]3)CC1)OC(C)C2
• InChI: InChI=1S/C26H30N4O4S/c1-15-11-19-13-20(33-4)18(12-21(19)34-15)5-6-23(31)30-9-7-29(8-10-30)14-22-27-25(32)24-16(2)17(3)35-26(24)28-22/h5-6,12-13,15H,7-11,14H2,1-4H3,(H,27,28,32)
• InChIKey: NQIACPADIRMGFM-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 44523967) is 2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1cc2c(cc1C=CC(=O)N1CCN(Cc3nc4sc(C)c(C)c4c(=O)[nH]3)CC1)OC(C)C2.

What is the InChIKey of 2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is NQIACPADIRMGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-15-11-19-13-20(33-4)18(12-21(19)34-15)5-6-23(31)30-9-7-29(8-10-30)14-22-27-25(32)24-16(2)17(3)35-26(24)28-22/h5-6,12-13,15H,7-11,14H2,1-4H3,(H,27,28,32).

What are the key properties of 2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 494.62 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 44523967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).